Allethrin_CONF240_gas

Title:	Allethrin_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453265
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF240_gas
O	0.085517	0.434613	0.993757
O	-0.417922	-0.580441	2.927659
O	4.094907	2.308385	-0.330856
C	-2.931997	1.121611	0.969289
C	-2.576607	0.067901	-0.037789
C	-2.168283	-0.112287	1.411893
C	-2.252762	2.467168	0.876185
C	-4.353333	1.230342	1.469905
C	-3.570881	-0.848305	-0.626098
C	-0.762261	-0.116547	1.873764
C	-3.652250	-1.233956	-1.901870
C	1.467549	0.545451	1.332380
C	-4.723635	-2.184851	-2.346884
C	-2.727688	-0.788400	-2.993952
C	2.026236	1.886361	0.873720
C	2.278166	-0.486880	0.587752
C	3.314177	0.064259	-0.059323
C	3.279642	1.530272	0.093864
C	1.908040	-1.922670	0.654716
C	4.368411	-0.617245	-0.872981
C	3.903033	-0.855053	-2.278980
C	3.813068	-2.046343	-2.853418
H	-1.761785	0.349347	-0.693738
H	-2.759848	-0.815453	1.987805
H	-2.858872	3.140670	0.267812
H	-2.148872	2.921471	1.863521
H	-1.266043	2.419341	0.423064
H	-4.964820	1.795369	0.764352
H	-4.830467	0.262836	1.617026
H	-4.378518	1.753436	2.427174
H	-4.307249	-1.255233	0.060659
H	1.588581	0.401760	2.409151
H	-5.373368	-2.486419	-1.526301
H	-5.349571	-1.737699	-3.123217
H	-4.290221	-3.089614	-2.780499
H	-2.213121	-1.644995	-3.435454
H	-3.289621	-0.315428	-3.802615
H	-1.968962	-0.081430	-2.667977
H	2.251214	2.572166	1.690436
H	1.327155	2.395997	0.207055
H	0.976663	-2.100295	0.112382
H	1.737196	-2.235710	1.685873
H	2.668734	-2.562758	0.213125
H	5.258057	0.018490	-0.888081
H	4.659793	-1.563394	-0.411820
H	3.621911	0.031234	-2.839140
H	3.468379	-2.159919	-3.871996
H	4.087315	-2.955085	-2.330800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.340491
O1	C12	1.427222
O2	C10	1.201858
O3	C18	1.204369
C4	C7	1.510150
C4	C8	1.510839
C4	C5	1.500271
C4	C6	1.517123
C5	H23	1.083243
C5	C9	1.474490
C5	C6	1.516830
C6	C10	1.479946
C6	H24	1.084466
C7	H26	1.091795
C7	H27	1.086840
C7	H25	1.091372
C8	H30	1.091158
C8	H29	1.088747
C8	H28	1.091319
C9	C11	1.335268
C9	H31	1.086031
C11	C13	1.500035
C11	C14	1.498659
C12	C16	1.509065
C12	H32	1.093038
C12	C15	1.523332
C13	H34	1.092902
C13	H35	1.092916
C13	H33	1.089244
C14	H38	1.087075
C14	H37	1.092432
C14	H36	1.092455
C15	H40	1.092193
C15	H39	1.089940
C15	C18	1.518552
C16	C17	1.340067
C16	C19	1.484241
C17	C18	1.474399
C17	C20	1.495960
C19	H42	1.091085
C19	H43	1.087828
C19	H41	1.092309
C20	H45	1.092140
C20	C21	1.499988
C20	H44	1.093552
C21	C22	1.325611
C21	H46	1.085501
C22	H47	1.081301
C22	H48	1.083583

Total SCF energy

	Value	Units
Total Energy	-965.40395279	Eh
Nuclear Repulsion	1816.25451502	Eh
Electronic Energy	-2781.65846781	Eh
One Electron Energy	-4918.22079052	Eh
Two Electron Energy	2136.56232271	Eh
Potential Energy	-1926.44696091	Eh
Kinetic Energy	961.04300812	Eh
Virial Ratio	2.00453772
Dispersion correction	-0.022892086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.78031	17.62898	-1.15133
y	-6.47911	5.89876	-0.58035
z	-11.70457	11.26476	-0.43981
μ [Debye]			3.46263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40395279	Eh
Final Single Point Energy	-965.42684488
Nuclear Repulsion	1816.25451502	Eh
Dispersion correction	-0.022892086	Eh

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